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Ligand

NameCID 57340347
Molecular formulaC144H232N44O42S
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3283.77
Hydrogen bond acceptor50
Hydrogen bond donor51
XlogP-15.6
SynonymsN/A
Inchi KeyRBYLHIDQFGTYLT-ODNGJTDTSA-N
Inchi IDInChI=1S/C144H232N44O42S/c1-68(2)52-93(129(217)172-92(115(153)203)59-106(150)196)173-116(204)73(11)164-137(225)103(65-189)184-133(221)100(61-108(152)198)178-130(218)95(54-70(5)6)175-131(219)96(56-79-35-39-82(193)40-36-79)176-124(212)86(31-21-24-47-146)166-122(210)87(32-22-25-48-147)170-139(227)111(71(7)8)185-117(205)74(12)162-120(208)91(45-51-231-16)169-126(214)90(43-44-105(149)195)168-121(209)85(30-20-23-46-145)165-123(211)88(33-26-49-159-143(154)155)167-128(216)94(53-69(3)4)174-125(213)89(34-27-50-160-144(156)157)171-141(229)113(76(14)191)187-135(223)97(57-80-37-41-83(194)42-38-80)177-132(220)99(60-107(151)197)179-134(222)102(63-110(201)202)182-142(230)114(77(15)192)188-136(224)98(55-78-28-18-17-19-29-78)181-140(228)112(72(9)10)186-118(206)75(13)163-127(215)101(62-109(199)200)180-138(226)104(66-190)183-119(207)84(148)58-81-64-158-67-161-81/h17-19,28-29,35-42,64,67-77,84-104,111-114,189-194H,20-27,30-34,43-63,65-66,145-148H2,1-16H3,(H2,149,195)(H2,150,196)(H2,151,197)(H2,152,198)(H2,153,203)(H,158,161)(H,162,208)(H,163,215)(H,164,225)(H,165,211)(H,166,210)(H,167,216)(H,168,209)(H,169,214)(H,170,227)(H,171,229)(H,172,217)(H,173,204)(H,174,213)(H,175,219)(H,176,212)(H,177,220)(H,178,218)(H,179,222)(H,180,226)(H,181,228)(H,182,230)(H,183,207)(H,184,221)(H,185,205)(H,186,206)(H,187,223)(H,188,224)(H,199,200)(H,201,202)(H4,154,155,159)(H4,156,157,160)/t73-,74-,75-,76+,77+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113?,114-/m0/s1
PubChem CID57340347
ChEMBLN/A
IUPHARN/A
BindingDB85899
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
292521Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438
292522Vasoactive intestinal polypeptide receptor 2P35000Vipr2Rattus norvegicus (Rat)437

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